logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ACROSORGANICS-ZINC02557059

MMsINC code: MMs00014242

Type: Neutral
Formula: C7H3Br5O
SMILES:   Brc1c(CO)c(Br)c(Br)c(Br)c1Br
InChI:   InChI=1/C7H3Br5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

Download   format file 
Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=46.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.62 g/mol  logS: -6.60785  SlogP: 5.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492017  Sterimol/B1: 2.07389  Sterimol/B2: 3.08228  Sterimol/B3: 5.00126
  Sterimol/B4: 5.00307  Sterimol/L: 11.1693 
 
 Surface and Volume Properties
  Accessible surface: 436.074  Positive charged surface: 79.6889  Negative charged surface: 356.385  Volume: 244
  Hydrophobic surface: 380.265  Hydrophilic surface: 55.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.